ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

C29H40N6O5S — CID 58911747

About ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (PubChem CID 58911747) has the molecular formula C29H40N6O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
• PubChem CID: 58911747
• Molecular Formula: C29H40N6O5S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.28
• IUPAC Name: ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
• SMILES: CCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1
• InChI: InChI=1S/C29H40N6O5S/c1-4-40-29(39)34-28-32-22(19-12-7-5-8-13-19)26(41-28)33-25(37)21-16-11-17-35(21)27(38)23(20-14-9-6-10-15-20)31-24(36)18(2)30-3/h5,7-8,12-13,18,20-21,23,30H,4,6,9-11,14-17H2,1-3H3,(H,31,36)(H,33,37)(H,32,34,39)/t18-,21-,23-/m0/s1
• InChIKey: SCGMKUNPZSPMQF-HARLFGEKSA-N
• XLogP: 3.98
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?

The IUPAC name of ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (CID 58911747) is ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is CCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1.

What is the InChIKey of ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?

The InChIKey is SCGMKUNPZSPMQF-HARLFGEKSA-N. The full InChI is InChI=1S/C29H40N6O5S/c1-4-40-29(39)34-28-32-22(19-12-7-5-8-13-19)26(41-28)33-25(37)21-16-11-17-35(21)27(38)23(20-14-9-6-10-15-20)31-24(36)18(2)30-3/h5,7-8,12-13,18,20-21,23,30H,4,6,9-11,14-17H2,1-3H3,(H,31,36)(H,33,37)(H,32,34,39)/t18-,21-,23-/m0/s1.

What are the key properties of ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?

ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 584.74 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58911747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).